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RishalAggarwal avatar RishalAggarwal commented on August 23, 2024 1

by threshold I mean the "-t" argument, this specifies the confidence level on whether the model considers a voxel point to be a part of the binding site or not. If the model does not predict any points with confidence greater than "t" you will not get any segmented shapes for that pocket.

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RishalAggarwal avatar RishalAggarwal commented on August 23, 2024 1

yes thats right

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JavierSanchez-Utges avatar JavierSanchez-Utges commented on August 23, 2024

I have looked at several examples, and they all look like this. That cube has only one or two dots. I did not edit the code, and this is what I got.

1a9w_E.clean_nowat_1.txt
1a52_A.clean_nowat_1.txt
1aii_A.clean_nowat_1.txt

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RishalAggarwal avatar RishalAggarwal commented on August 23, 2024

the .dx files are supposed to be predicted outputs from the segmentation model put in that format for visualization. Sometimes the model doesn't like the pocket provided to it and so it predicts very little, if this is a persisting problem then it is worrisome. Just for debugging purposes, could you use a lower threshold and see if you get a larger set of points?

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RishalAggarwal avatar RishalAggarwal commented on August 23, 2024

in any case, even if the segmentation model doesn't like the pocket, the classification model still ranks the fpocket output. So you could use the reranked fpocket predictions if that serves your purpose

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JavierSanchez-Utges avatar JavierSanchez-Utges commented on August 23, 2024

@RishalAggarwal, by lower threshold, do you mean a higher distance? >3.5? Is there an email address where I can reach you? I have another query I would like to discuss! Thanks!

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JavierSanchez-Utges avatar JavierSanchez-Utges commented on August 23, 2024

The .dx issue is actually for ALL pockets. Those segmented out, and those that are not.

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JavierSanchez-Utges avatar JavierSanchez-Utges commented on August 23, 2024

I see, but then the confidence of the segmented pockets would be lower, right?

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